N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide

C20H28N4O4S — CID 135795961

IUPACN'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)C1CCCCC1
InChIInChI=1S/C20H28N4O4S/c1-3-13(2)17(20(26)23-22-19(25)14-9-5-4-6-10-14)21-18-15-11-7-8-12-16(15)29(27,28)24-18/h7-8,11-14,17H,3-6,9-10H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)/t13-,17-/m0/s1
InChIKeyVMULBRBGQIIHIY-GUYCJALGSA-N
MW420.54 g/mol
LogP1.87
Rot. Bonds5

About N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide

N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide (PubChem CID 135795961) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide.

Molecular Properties

Compound NameN'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide
PubChem CID135795961
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC NameN'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)C1CCCCC1
InChIInChI=1S/C20H28N4O4S/c1-3-13(2)17(20(26)23-22-19(25)14-9-5-4-6-10-14)21-18-15-11-7-8-12-16(15)29(27,28)24-18/h7-8,11-14,17H,3-6,9-10H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)/t13-,17-/m0/s1
InChIKeyVMULBRBGQIIHIY-GUYCJALGSA-N
XLogP1.87
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135749969
(2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135975865
N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 135957759
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 135756507
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide
CID 135711275
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757073
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(3-propan-2-ylphenyl)pentanamide
CID 135857952
(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135562857
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-morpholin-4-ylpentan-1-one
CID 135562828
[2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757071
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 135890817

Frequently Asked Questions

What is the IUPAC name of N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide?
The IUPAC name of N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide (CID 135795961) is N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide.
What is the SMILES notation for N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide?
The canonical SMILES for N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide is CC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)C1CCCCC1.
What is the InChIKey of N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide?
The InChIKey is VMULBRBGQIIHIY-GUYCJALGSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-3-13(2)17(20(26)23-22-19(25)14-9-5-4-6-10-14)21-18-15-11-7-8-12-16(15)29(27,28)24-18/h7-8,11-14,17H,3-6,9-10H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)/t13-,17-/m0/s1.
What are the key properties of N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide?
N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide has a molecular weight of 420.54 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide is sourced from PubChem (CID 135795961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).